1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C18H25IN4O3 — CID 75512763

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H24N4O3.HI/c1-12-15(13(2)25-21-12)7-8-20-18(19-3)22(4)10-14-5-6-16-17(9-14)24-11-23-16;/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20);1H
InChIKeyIOEGXTISURILFO-UHFFFAOYSA-N
MW472.33 g/mol
LogP2.89
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 75512763) has the molecular formula C18H25IN4O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID75512763
Molecular FormulaC18H25IN4O3
Molecular Weight472.33 g/mol
Exact Mass472.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H24N4O3.HI/c1-12-15(13(2)25-21-12)7-8-20-18(19-3)22(4)10-14-5-6-16-17(9-14)24-11-23-16;/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20);1H
InChIKeyIOEGXTISURILFO-UHFFFAOYSA-N
XLogP2.89
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 119158032
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
CID 119153524
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307897
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 42916006
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421395

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 75512763) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCc1c(C)noc1C)N(C)Cc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is IOEGXTISURILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.HI/c1-12-15(13(2)25-21-12)7-8-20-18(19-3)22(4)10-14-5-6-16-17(9-14)24-11-23-16;/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 472.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 75512763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).